# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = HfZr3 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2026-06-16 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 2.972981502e+02 nan nan 1.14 2.759489601e+02 nan nan 1.16 2.562307937e+02 nan nan 1.18 2.379953630e+02 nan nan 1.20 2.211142572e+02 nan nan 1.22 2.054816097e+02 nan nan 1.24 1.909967055e+02 nan nan 1.26 1.775601169e+02 2.604198357e+02 nan 1.28 1.650841288e+02 2.433097279e+02 2.748511427e+02 1.30 1.534972043e+02 2.274011762e+02 2.572925367e+02 1.32 1.427371644e+02 2.126027084e+02 2.409004225e+02 1.34 1.327397808e+02 1.988153283e+02 2.255788844e+02 1.36 1.234370875e+02 1.859463216e+02 2.112502544e+02 1.38 1.147692844e+02 1.739161530e+02 1.978502074e+02 1.40 1.066910057e+02 1.626555436e+02 1.853212311e+02 1.42 9.916822506e+01 1.521069945e+02 1.736068707e+02 1.44 9.216546011e+01 1.422320862e+02 1.626540674e+02 1.46 8.564318063e+01 1.330043770e+02 1.524137082e+02 1.48 7.956141828e+01 1.243930771e+02 1.428396231e+02 1.50 7.388073996e+01 1.163530007e+02 1.338839701e+02 1.52 6.856714456e+01 1.088319675e+02 1.254932485e+02 1.54 6.359611765e+01 1.017846949e+02 1.176158828e+02 1.56 5.895052037e+01 9.517620176e+01 1.102083131e+02 1.58 5.461461693e+01 8.897655652e+01 1.032368860e+02 1.60 5.056841083e+01 8.315295323e+01 9.667372252e+01 1.62 4.679183735e+01 7.767231875e+01 9.049564087e+01 1.64 4.326915812e+01 7.250773703e+01 8.468516323e+01 1.66 3.998459416e+01 6.764303472e+01 7.923015503e+01 1.68 3.691902084e+01 6.306945727e+01 7.411645235e+01 1.70 3.405137557e+01 5.878010898e+01 6.932327648e+01 1.72 3.136411512e+01 5.476513404e+01 6.482446750e+01 1.74 2.884527663e+01 5.100927753e+01 6.059644469e+01 1.76 2.648641655e+01 4.749245244e+01 5.662177452e+01 1.78 2.427894833e+01 4.419614418e+01 5.288850429e+01 1.80 2.221225076e+01 4.110353586e+01 4.938353288e+01 1.82 2.027401044e+01 3.820002497e+01 4.609119184e+01 1.84 1.845312337e+01 3.547430402e+01 4.299167271e+01 1.86 1.674214021e+01 3.291741455e+01 4.006557007e+01 1.88 1.513684866e+01 3.052094765e+01 3.729781660e+01 1.90 1.363518135e+01 2.827446234e+01 3.467826478e+01 1.92 1.223458593e+01 2.616479028e+01 3.220091095e+01 1.94 1.093022615e+01 2.417691624e+01 2.986152574e+01 1.96 9.714587489e+00 2.229726842e+01 2.765637900e+01 1.98 8.578669644e+00 2.051618557e+01 2.558093204e+01 2.00 7.514229688e+00 1.882770544e+01 2.362886949e+01 2.02 6.515200932e+00 1.722798967e+01 2.179217101e+01 2.04 5.577585879e+00 1.571367729e+01 2.006330485e+01 2.06 4.698807182e+00 1.428159209e+01 1.843520842e+01 2.08 3.876812762e+00 1.292897677e+01 1.690137439e+01 2.10 3.109422115e+00 1.165325332e+01 1.545576188e+01 2.12 2.393631767e+00 1.045204515e+01 1.409309063e+01 2.14 1.725720650e+00 9.322629795e+00 1.280927621e+01 2.16 1.101568343e+00 8.262082966e+00 1.160009504e+01 2.18 5.171817822e-01 7.266719598e+00 1.046199787e+01 2.20 -3.074339782e-02 6.332277422e+00 9.390353793e+00 2.22 -5.445785289e-01 5.454457737e+00 8.379958493e+00 2.24 -1.025805617e+00 4.629806508e+00 7.425865598e+00 2.26 -1.475322539e+00 3.855977368e+00 6.523832169e+00 2.28 -1.893581029e+00 3.131339632e+00 5.670918114e+00 2.30 -2.281116868e+00 2.454690256e+00 4.864860599e+00 2.32 -2.638874612e+00 1.823713910e+00 4.103750869e+00 2.34 -2.968036172e+00 1.235002287e+00 3.385896076e+00 2.36 -3.270342526e+00 6.846635913e-01 2.709523134e+00 2.38 -3.547731707e+00 1.689909639e-01 2.073305536e+00 2.40 -3.802356565e+00 -3.147288409e-01 1.476042797e+00 2.42 -4.036523432e+00 -7.683561077e-01 9.165865041e-01 2.44 -4.252628448e+00 -1.193083796e+00 3.936211321e-01 2.46 -4.452991335e+00 -1.589759935e+00 -9.493776806e-02 2.48 -4.639601482e+00 -1.959176181e+00 -5.515151576e-01 2.50 -4.813843119e+00 -2.302305521e+00 -9.790093575e-01 2.52 -4.976669884e+00 -2.620486607e+00 -1.380189776e+00 2.54 -5.128365889e+00 -2.915517960e+00 -1.757268271e+00 2.56 -5.269151907e+00 -3.189609381e+00 -2.111791150e+00 2.58 -5.399159039e+00 -3.445101327e+00 -2.444725270e+00 2.60 -5.518689945e+00 -3.684550616e+00 -2.757123888e+00 2.62 -5.628060815e+00 -3.909878173e+00 -3.049654710e+00 2.64 -5.727649266e+00 -4.122606842e+00 -3.323189984e+00 2.66 -5.817353343e+00 -4.323648538e+00 -3.578709881e+00 2.68 -5.895182409e+00 -4.513356292e+00 -3.817293190e+00 2.70 -5.961245932e+00 -4.691719068e+00 -4.040059881e+00 2.72 -6.016150535e+00 -4.858620691e+00 -4.248081009e+00 2.74 -6.060413314e+00 -5.013957690e+00 -4.442268334e+00 2.76 -6.094665565e+00 -5.158028762e+00 -4.623397449e+00 2.78 -6.119455174e+00 -5.291082675e+00 -4.791995628e+00 2.80 -6.135519893e+00 -5.413610081e+00 -4.948466358e+00 2.82 -6.143696650e+00 -5.526219355e+00 -5.093131741e+00 2.84 -6.145063832e+00 -5.629599709e+00 -5.226303308e+00 2.86 -6.140593847e+00 -5.724476257e+00 -5.348355169e+00 2.88 -6.131613114e+00 -5.811555927e+00 -5.459796976e+00 2.90 -6.118524119e+00 -5.890935835e+00 -5.561334829e+00 2.92 -6.101854704e+00 -5.961192093e+00 -5.653757504e+00 2.94 -6.082061831e+00 -6.022763669e+00 -5.738485644e+00 2.96 -6.059502630e+00 -6.076303901e+00 -5.816502117e+00 2.98 -6.034422707e+00 -6.122370315e+00 -5.888540750e+00 3.00 -6.006956003e+00 -6.161356416e+00 -5.953234844e+00 3.02 -5.977136424e+00 -6.193840065e+00 -6.010917465e+00 3.04 -5.944921223e+00 -6.220109495e+00 -6.062183795e+00 3.06 -5.910221411e+00 -6.240432696e+00 -6.107320992e+00 3.08 -5.872931213e+00 -6.255342702e+00 -6.146410519e+00 3.10 -5.832950137e+00 -6.265005830e+00 -6.179422544e+00 3.12 -5.790195844e+00 -6.269676711e+00 -6.206338910e+00 3.14 -5.744609904e+00 -6.269644617e+00 -6.227206903e+00 3.16 -5.696160453e+00 -6.264878727e+00 -6.242121543e+00 3.18 -5.644845662e+00 -6.255222777e+00 -6.251347000e+00 3.20 -5.590700566e+00 -6.240570457e+00 -6.255134155e+00 3.22 -5.533807427e+00 -6.220843153e+00 -6.253939179e+00 3.24 -5.474306471e+00 -6.196002752e+00 -6.247975953e+00 3.26 -5.412400837e+00 -6.166062792e+00 -6.237458413e+00 3.28 -5.348349835e+00 -6.131092936e+00 -6.222745541e+00 3.30 -5.282408943e+00 -6.091214909e+00 -6.204274160e+00 3.32 -5.214911089e+00 -6.046594549e+00 -6.182508088e+00 3.34 -5.146032379e+00 -5.997414439e+00 -6.157880072e+00 3.36 -5.075894669e+00 -5.944002108e+00 -6.130743251e+00 3.38 -5.004412292e+00 -5.886688968e+00 -6.101345251e+00 3.40 -4.931667722e+00 -5.825980694e+00 -6.069827827e+00 3.42 -4.857424827e+00 -5.762547765e+00 -6.036245120e+00 3.44 -4.781547064e+00 -5.697207678e+00 -6.000595519e+00 3.46 -4.703924913e+00 -5.630855672e+00 -5.962724560e+00 3.48 -4.624672829e+00 -5.564358977e+00 -5.922792780e+00 3.50 -4.543940840e+00 -5.498448462e+00 -5.880602603e+00 3.52 -4.462065126e+00 -5.433642158e+00 -5.836076746e+00 3.54 -4.379491961e+00 -5.370219491e+00 -5.789130763e+00 3.56 -4.296719900e+00 -5.308243258e+00 -5.739669884e+00 3.58 -4.214238984e+00 -5.247610879e+00 -5.687585755e+00 3.60 -4.132486762e+00 -5.188114072e+00 -5.632755193e+00 3.62 -4.051828606e+00 -5.129491182e+00 -5.575042990e+00 3.64 -3.972558504e+00 -5.071464888e+00 -5.514310925e+00 3.66 -3.894908239e+00 -5.013764892e+00 -5.450435072e+00 3.68 -3.819055040e+00 -4.956138129e+00 -5.383332747e+00 3.70 -3.745124582e+00 -4.898351153e+00 -5.312998694e+00 3.72 -3.673191652e+00 -4.840188148e+00 -5.239547086e+00 3.74 -3.603282623e+00 -4.781448511e+00 -5.163251570e+00 3.76 -3.535381212e+00 -4.721946116e+00 -5.084571729e+00 3.78 -3.469435869e+00 -4.661511599e+00 -5.004153083e+00 3.80 -3.405365513e+00 -4.599997312e+00 -4.922791462e+00 3.82 -3.343062386e+00 -4.537282714e+00 -4.841362224e+00 3.84 -3.282392071e+00 -4.473278991e+00 -4.760727327e+00 3.86 -3.223146467e+00 -4.407878367e+00 -4.681567643e+00 3.88 -3.165250905e+00 -4.341179017e+00 -4.604626480e+00 3.90 -3.108455113e+00 -4.273135700e+00 -4.530179414e+00 3.92 -3.052577540e+00 -4.203817788e+00 -4.458391598e+00 3.94 -2.997462064e+00 -4.133353669e+00 -4.389257390e+00 3.96 -2.942991594e+00 -4.061943522e+00 -4.322648442e+00 3.98 -2.889094046e+00 -3.989868723e+00 -4.258362769e+00 4.00 -2.835739279e+00 -3.917491916e+00 -4.196166143e+00 4.02 -2.782930479e+00 -3.845260540e+00 -4.135822102e+00 4.04 -2.730692706e+00 -3.773432643e+00 -4.077110633e+00 4.06 -2.679062134e+00 -3.702878595e+00 -4.019837471e+00 4.08 -2.628077728e+00 -3.633804724e+00 -3.963836615e+00 4.10 -2.577775565e+00 -3.566551887e+00 -3.908968456e+00 4.12 -2.528086244e+00 -3.501353970e+00 -3.855115372e+00 4.14 -2.479251983e+00 -3.438331337e+00 -3.802176243e+00 4.16 -2.431162933e+00 -3.377499577e+00 -3.750060701e+00 4.18 -2.383827637e+00 -3.318788441e+00 -3.698683615e+00 4.20 -2.337247908e+00 -3.262065005e+00 -3.647960207e+00 4.22 -2.291419938e+00 -3.207156108e+00 -3.597801970e+00 4.24 -2.246335438e+00 -3.153866976e+00 -3.548113314e+00 4.26 -2.201982926e+00 -3.101995011e+00 -3.498789148e+00 4.28 -2.158286538e+00 -3.051339261e+00 -3.449713803e+00 4.30 -2.115368441e+00 -3.001706674e+00 -3.400761559e+00 4.32 -2.073137581e+00 -2.952916645e+00 -3.351799368e+00 4.34 -2.031581259e+00 -2.904805181e+00 -3.302692201e+00 4.36 -1.990688334e+00 -2.857229310e+00 -3.253310794e+00 4.38 -1.950449606e+00 -2.810071641e+00 -3.203540804e+00 4.40 -1.910857939e+00 -2.763244084e+00 -3.153291403e+00 4.42 -1.871908121e+00 -2.716689574e+00 -3.102501390e+00 4.44 -1.833597639e+00 -2.670381152e+00 -3.051150419e+00 4.46 -1.795896232e+00 -2.624318357e+00 -2.999022919e+00 4.48 -1.758859573e+00 -2.578521468e+00 -2.946595007e+00 4.50 -1.722455212e+00 -2.533024994e+00 -2.893676323e+00 4.52 -1.686682057e+00 -2.487871477e+00 -2.840342707e+00 4.54 -1.651538621e+00 -2.443106315e+00 -2.786689175e+00 4.56 -1.617022785e+00 -2.398773916e+00 -2.732830308e+00 4.58 -1.583131638e+00 -2.354915205e+00 -2.678901278e+00 4.60 -1.549861383e+00 -2.311566243e+00 -2.625058050e+00 4.62 -1.517207290e+00 -2.268757683e+00 -2.571475384e+00 4.64 -1.485163690e+00 -2.226514765e+00 -2.518341577e+00 4.66 -1.453723983e+00 -2.184857611e+00 -2.465849852e+00 4.68 -1.422880665e+00 -2.143801744e+00 -2.414187334e+00 4.70 -1.392625356e+00 -2.103358707e+00 -2.363523247e+00 4.72 -1.362948819e+00 -2.063417651e+00 -2.313998435e+00 4.74 -1.333840965e+00 -2.024242754e+00 -2.265718068e+00 4.76 -1.305290854e+00 -1.985692104e+00 -2.218748520e+00 4.78 -1.277286667e+00 -1.947766906e+00 -2.173118433e+00 4.80 -1.249815658e+00 -1.910466457e+00 -2.128823197e+00 4.82 -1.222864089e+00 -1.873788474e+00 -2.085831586e+00 4.84 -1.196417138e+00 -1.837729362e+00 -2.044093186e+00 4.86 -1.170458785e+00 -1.802284417e+00 -2.003545492e+00 4.88 -1.144971668e+00 -1.767448006e+00 -1.964120003e+00 4.90 -1.119936934e+00 -1.733213704e+00 -1.925746980e+00 4.92 -1.095334043e+00 -1.699574396e+00 -1.888358814e+00 4.94 -1.071140586e+00 -1.666522353e+00 -1.851892199e+00 4.96 -1.047332077e+00 -1.634049293e+00 -1.816289315e+00 4.98 -1.023881751e+00 -1.602146411e+00 -1.781498283e+00 5.00 -1.000760397e+00 -1.570804390e+00 -1.747473143e+00 5.02 -9.779362140e-01 -1.540013410e+00 -1.714173510e+00 5.04 -9.553747658e-01 -1.509763117e+00 -1.681564070e+00 5.06 -9.330390403e-01 -1.480042601e+00 -1.649613999e+00 5.08 -9.108896878e-01 -1.450840337e+00 -1.618296374e+00 5.10 -8.888855009e-01 -1.422144132e+00 -1.587587608e+00 5.12 -8.669841932e-01 -1.393941038e+00 -1.557466941e+00 5.14 -8.451435821e-01 -1.366217267e+00 -1.527915994e+00 5.16 -8.233231989e-01 -1.338958080e+00 -1.498918367e+00 5.18 -8.014864352e-01 -1.312147674e+00 -1.470459315e+00 5.20 -7.796031105e-01 -1.285769047e+00 -1.442525461e+00 5.22 -7.576525349e-01 -1.259803866e+00 -1.415104562e+00 5.24 -7.356266724e-01 -1.234232316e+00 -1.388185315e+00 5.26 -7.135332888e-01 -1.209032975e+00 -1.361757194e+00 5.28 -6.913985085e-01 -1.184182672e+00 -1.335810317e+00 5.30 -6.692682591e-01 -1.159656398e+00 -1.310335339e+00 5.32 -6.472082469e-01 -1.135427237e+00 -1.285323362e+00 5.34 -6.253017350e-01 -1.111466375e+00 -1.260765860e+00 5.36 -6.036454000e-01 -1.087743195e+00 -1.236654619e+00 5.38 -5.823430331e-01 -1.064225505e+00 -1.212981688e+00 5.40 -5.614981036e-01 -1.040879931e+00 -1.189739335e+00 5.42 -5.412057165e-01 -1.017672521e+00 -1.166920017e+00 5.44 -5.215453692e-01 -9.945696204e-01 -1.144520342e+00 5.46 -5.025750875e-01 -9.715390158e-01 -1.122461618e+00 5.48 -4.843279401e-01 -9.485514524e-01 -1.100877136e+00 5.50 -4.668108991e-01 -9.255824005e-01 -1.079685245e+00 5.52 -4.500060092e-01 -9.026141996e-01 -1.058879218e+00 5.54 -4.338734523e-01 -8.796382572e-01 -1.038452329e+00 5.56 -4.183556823e-01 -8.566574164e-01 -1.018397850e+00 5.58 -4.033823224e-01 -8.336879187e-01 -9.987090318e-01 5.60 -3.888750178e-01 -8.107610459e-01 -9.793790933e-01 5.62 -3.747521556e-01 -7.879237115e-01 -9.604012054e-01 5.64 -3.609330811e-01 -7.652381038e-01 -9.417684713e-01 5.66 -3.473419169e-01 -7.427798136e-01 -9.234739046e-01 5.68 -3.339108191e-01 -7.206346865e-01 -9.055104041e-01 5.70 -3.205829415e-01 -6.988943945e-01 -8.878707255e-01 5.72 -3.073148514e-01 -6.776511425e-01 -8.705474469e-01 5.74 -2.940786431e-01 -6.569921801e-01 -8.535329318e-01 5.76 -2.808634355e-01 -6.369944925e-01 -8.368192862e-01 5.78 -2.676762155e-01 -6.177206316e-01 -8.203983097e-01 5.80 -2.545418824e-01 -5.992156640e-01 -8.042614391e-01 5.82 -2.415021222e-01 -5.815059362e-01 -7.883996881e-01 5.84 -2.286133886e-01 -5.645991293e-01 -7.728035781e-01 5.86 -2.159435761e-01 -5.484858060e-01 -7.574630573e-01 5.88 -2.035678594e-01 -5.331417153e-01 -7.423674165e-01 5.90 -1.915638968e-01 -5.185307328e-01 -7.275051950e-01 5.92 -1.800067709e-01 -5.046078553e-01 -7.128640722e-01 5.94 -1.689643559e-01 -4.913220764e-01 -6.984307522e-01 5.96 -1.584932753e-01 -4.786188958e-01 -6.841908441e-01 5.98 -1.486358201e-01 -4.664423421e-01 -6.701287274e-01 6.00 -1.394163474e-01 -4.547365292e-01 -6.562274054e-01